1-Bromo-3-(1,1-difluoroethyl)benzene - CAS 445303-70-8

Catalog:	BB025638
Product Name:	1-Bromo-3-(1,1-difluoroethyl)benzene
CAS:	445303-70-8
Synonyms:	1-bromo-3-(1,1-difluoroethyl)benzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-bromo-3-(1,1-difluoroethyl)benzene
Description:	1-Bromo-3-(1,1-difluoroethyl)benzene (CAS# 445303-70-8) is a useful research chemical.
Molecular Weight:	221.04
Molecular Formula:	C8H7BrF2
Canonical SMILES:	CC(C1=CC(=CC=C1)Br)(F)F
InChI:	InChI=1S/C8H7BrF2/c1-8(10,11)6-3-2-4-7(9)5-6/h2-5H,1H3
InChI Key:	NCJAJYPBNUFMQK-UHFFFAOYSA-N
Purity:	95 %
MDL:	MFCD11007736
LogP:	3.56080

Publication Number	Title	Priority Date
CN-113354585-A	Synthesis of novel EP4 antagonists and their use in cancer and inflammation	20200304
WO-2021175283-A1	Synthesis of novel ep4 antagonist and use in cancers and inflammations	20200304
WO-2021043322-A1	Azepino pyrimidine derivatives and medical use thereof	20190906
US-2020392130-A1	SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS	20190614
US-2020392154-A1	Pyridine carbamates and their use as glun2b receptor modulators	20190614

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.96992
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	219.96992
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9